CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188264 (2530231)

Formula C₂₄H₁₇NO₃

MW 367.4

InChIKey QQJABYKVFNPXIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.0338

PSA 48.42

MR 108.083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.00849

PM7_Total_Energy_ev -4247.49473

PM7_Electronic_Energy_ev -32705.20719

PM7_Dipole_Debye 7.98668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -1.598

PM7_COSMO_Area_square_ang 378.64

PM7_COSMO_Volue_cubic_ang 423.09

PM7_Electron_Affinity_ev 1.598

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 6.827

PM7_Global_Hardness_ev 3.4135

PM7_Global_Softness_ev 0.29295444558371175

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -0.853375

PM7_Electrophilicity_ev 3.6787948220301745

OPENEYE_Name 5-benzyloxy-14-methoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

SMILES c1ccc(cc1)COc2ccc-3c(c2)C(=O)c4c5c3ccc(c5ccn4)OC

Canonical_SMILES COc1ccc2c3c1ccnc3C(=O)c1c2ccc(c1)OCc1ccccc1

InChI 1/C24H17NO3/c1-27-21-10-9-18-17-8-7-16(28-14-15-5-3-2-4-6-15)13-20(17)24(26)23-22(18)19(21)11-12-25-23/h2-13H,14H2,1H3

InChI_3D 1S/C24H17NO3/c1-27-21-10-9-18-17-8-7-16(28-14-15-5-3-2-4-6-15)13-20(17)24(26)23-22(18)19(21)11-12-25-23/h2-13H,14H2,1H3

AuxInfo 1/0/N:23,1,2,3,6,7,9,5,4,8,10,12,11,24,18,19,16,15,13,17,20,14,21,22,25,26,27,28/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;d10;s10;s13;s4d14;s5s15;s11d16;d6s7;s9d11;s8d13;s14;s17s21;;s18;s12d21;d22;s20s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;/rC:-.8697,-4.5097,0;-1.7368,-4.0115,0;-.0018,-4.0129,0;2.604,2.5267,0;.8727,1.5179,0;-1.736,-3.0063,0;-.001,-3.0077,0;3.473,3.0368,0;.0014,1.0126,0;5.2458,1.0402,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;-.868,-2.4993,0;;4.3484,2.5419,0;3.4985,.0102,0;2.6248,-.4979,0;5.2029,4.0485,0;-.8672,-1.4993,0;4.3788,-.4915,0;2.6275,-1.4979,0;5.2106,3.0485,0;-.8664,-.4993,0;-.8701,-5.0097,0;-2.1696,-4.2618,0;.4307,-4.2639,0;2.1684,2.7721,0;.8712,2.0179,0;-2.1695,-2.7572,0;.433,-2.7593,0;3.4689,3.5368,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;4.7029,4.0447,0;5.7029,4.0523,0;5.1991,4.5485,0;-1.3672,-1.4989,0;-.3672,-1.4997,0;

Duplicates CHEMBL5188264

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188264.sdf

Formula	C₂₄H₁₇NO₃
MW	367.4
InChIKey	QQJABYKVFNPXIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.0338
PSA	48.42
MR	108.083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.00849
PM7_Total_Energy_ev	-4247.49473
PM7_Electronic_Energy_ev	-32705.20719
PM7_Dipole_Debye	7.98668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-1.598
PM7_COSMO_Area_square_ang	378.64
PM7_COSMO_Volue_cubic_ang	423.09
PM7_Electron_Affinity_ev	1.598
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	6.827
PM7_Global_Hardness_ev	3.4135
PM7_Global_Softness_ev	0.29295444558371175
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-0.853375
PM7_Electrophilicity_ev	3.6787948220301745
OPENEYE_Name	5-benzyloxy-14-methoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
SMILES	c1ccc(cc1)COc2ccc-3c(c2)C(=O)c4c5c3ccc(c5ccn4)OC
Canonical_SMILES	COc1ccc2c3c1ccnc3C(=O)c1c2ccc(c1)OCc1ccccc1
InChI	1/C24H17NO3/c1-27-21-10-9-18-17-8-7-16(28-14-15-5-3-2-4-6-15)13-20(17)24(26)23-22(18)19(21)11-12-25-23/h2-13H,14H2,1H3
InChI_3D	1S/C24H17NO3/c1-27-21-10-9-18-17-8-7-16(28-14-15-5-3-2-4-6-15)13-20(17)24(26)23-22(18)19(21)11-12-25-23/h2-13H,14H2,1H3
AuxInfo	1/0/N:23,1,2,3,6,7,9,5,4,8,10,12,11,24,18,19,16,15,13,17,20,14,21,22,25,26,27,28/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;d10;s10;s13;s4d14;s5s15;s11d16;d6s7;s9d11;s8d13;s14;s17s21;;s18;s12d21;d22;s20s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;/rC:-.8697,-4.5097,0;-1.7368,-4.0115,0;-.0018,-4.0129,0;2.604,2.5267,0;.8727,1.5179,0;-1.736,-3.0063,0;-.001,-3.0077,0;3.473,3.0368,0;.0014,1.0126,0;5.2458,1.0402,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;-.868,-2.4993,0;;4.3484,2.5419,0;3.4985,.0102,0;2.6248,-.4979,0;5.2029,4.0485,0;-.8672,-1.4993,0;4.3788,-.4915,0;2.6275,-1.4979,0;5.2106,3.0485,0;-.8664,-.4993,0;-.8701,-5.0097,0;-2.1696,-4.2618,0;.4307,-4.2639,0;2.1684,2.7721,0;.8712,2.0179,0;-2.1695,-2.7572,0;.433,-2.7593,0;3.4689,3.5368,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;4.7029,4.0447,0;5.7029,4.0523,0;5.1991,4.5485,0;-1.3672,-1.4989,0;-.3672,-1.4997,0;
Duplicates	CHEMBL5188264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188264.sdf